USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl -134:sc= 0 (180deg=-0.646) USER MOD Single : A 1 MET N :NH3+ -121:sc= -0.401 (180deg=-1.98) USER MOD Single : A 3 GLN : amide:sc= -0.97 X(o=-0.97,f=-1.3) USER MOD Single : A 6 GLN : amide:sc= -1.02 K(o=-1,f=-3.3!) USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00932) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.558 0.313 2.531 1.00 53.04 N ATOM 2 CA MET A 1 2.750 -0.579 3.356 1.00 3.13 C ATOM 3 C MET A 1 2.601 -0.026 4.769 1.00 62.34 C ATOM 4 O MET A 1 1.489 0.234 5.230 1.00 21.43 O ATOM 5 CB MET A 1 3.381 -1.973 3.405 1.00 71.45 C ATOM 6 CG MET A 1 2.552 -2.988 4.175 1.00 33.31 C ATOM 7 SD MET A 1 3.394 -4.570 4.368 1.00 24.14 S ATOM 8 CE MET A 1 4.444 -4.225 5.777 1.00 72.34 C ATOM 0 H1 MET A 1 3.002 0.623 1.708 1.00 53.04 H new ATOM 0 H2 MET A 1 3.841 1.143 3.091 1.00 53.04 H new ATOM 0 H3 MET A 1 4.408 -0.190 2.205 1.00 53.04 H new ATOM 0 HA MET A 1 1.759 -0.651 2.907 1.00 3.13 H new ATOM 0 HB2 MET A 1 3.527 -2.333 2.387 1.00 71.45 H new ATOM 0 HB3 MET A 1 4.368 -1.900 3.862 1.00 71.45 H new ATOM 0 HG2 MET A 1 2.314 -2.585 5.159 1.00 33.31 H new ATOM 0 HG3 MET A 1 1.605 -3.145 3.658 1.00 33.31 H new ATOM 0 HE1 MET A 1 5.452 -4.590 5.578 1.00 72.34 H new ATOM 0 HE2 MET A 1 4.476 -3.150 5.953 1.00 72.34 H new ATOM 0 HE3 MET A 1 4.045 -4.725 6.659 1.00 72.34 H new ATOM 16 N TRP A 2 3.726 0.152 5.453 1.00 32.43 N ATOM 17 CA TRP A 2 3.719 0.675 6.814 1.00 25.22 C ATOM 18 C TRP A 2 3.770 2.198 6.813 1.00 34.54 C ATOM 19 O TRP A 2 4.421 2.806 5.963 1.00 51.34 O ATOM 20 CB TRP A 2 4.903 0.114 7.604 1.00 13.13 C ATOM 21 CG TRP A 2 6.231 0.611 7.116 1.00 72.05 C ATOM 22 CD1 TRP A 2 6.883 1.739 7.522 1.00 23.20 C ATOM 23 CD2 TRP A 2 7.066 -0.004 6.129 1.00 43.43 C ATOM 24 NE1 TRP A 2 8.074 1.863 6.848 1.00 60.11 N ATOM 25 CE2 TRP A 2 8.210 0.806 5.989 1.00 13.32 C ATOM 26 CE3 TRP A 2 6.962 -1.162 5.353 1.00 74.25 C ATOM 27 CZ2 TRP A 2 9.238 0.494 5.102 1.00 51.03 C ATOM 28 CZ3 TRP A 2 7.982 -1.470 4.474 1.00 73.31 C ATOM 29 CH2 TRP A 2 9.108 -0.645 4.354 1.00 60.01 C ATOM 0 H TRP A 2 4.655 -0.058 5.087 1.00 32.43 H new ATOM 0 HA TRP A 2 2.791 0.362 7.292 1.00 25.22 H new ATOM 0 HB2 TRP A 2 4.788 0.379 8.655 1.00 13.13 H new ATOM 0 HB3 TRP A 2 4.887 -0.974 7.546 1.00 13.13 H new ATOM 0 HD1 TRP A 2 6.517 2.433 8.264 1.00 23.20 H new ATOM 0 HE1 TRP A 2 8.747 2.620 6.968 1.00 60.11 H new ATOM 0 HE3 TRP A 2 6.099 -1.805 5.439 1.00 74.25 H new ATOM 0 HZ2 TRP A 2 10.107 1.128 5.008 1.00 51.03 H new ATOM 0 HZ3 TRP A 2 7.910 -2.362 3.869 1.00 73.31 H new ATOM 0 HH2 TRP A 2 9.889 -0.913 3.658 1.00 60.01 H new ATOM 39 N GLN A 3 3.079 2.811 7.769 1.00 53.53 N ATOM 40 CA GLN A 3 3.045 4.264 7.876 1.00 1.34 C ATOM 41 C GLN A 3 2.464 4.890 6.612 1.00 42.51 C ATOM 42 O GLN A 3 2.697 6.064 6.326 1.00 43.14 O ATOM 43 CB GLN A 3 4.451 4.810 8.130 1.00 32.12 C ATOM 44 CG GLN A 3 4.789 4.960 9.605 1.00 12.41 C ATOM 45 CD GLN A 3 4.616 6.381 10.101 1.00 52.14 C ATOM 46 OE1 GLN A 3 3.751 7.117 9.623 1.00 64.33 O ATOM 47 NE2 GLN A 3 5.438 6.776 11.066 1.00 44.44 N ATOM 0 H GLN A 3 2.535 2.323 8.481 1.00 53.53 H new ATOM 0 HA GLN A 3 2.403 4.526 8.717 1.00 1.34 H new ATOM 0 HB2 GLN A 3 5.179 4.146 7.665 1.00 32.12 H new ATOM 0 HB3 GLN A 3 4.548 5.780 7.643 1.00 32.12 H new ATOM 0 HG2 GLN A 3 4.153 4.295 10.189 1.00 12.41 H new ATOM 0 HG3 GLN A 3 5.819 4.644 9.772 1.00 12.41 H new ATOM 0 HE21 GLN A 3 6.140 6.133 11.433 1.00 44.44 H new ATOM 0 HE22 GLN A 3 5.367 7.722 11.441 1.00 44.44 H new ATOM 54 N ARG A 4 1.707 4.097 5.860 1.00 24.31 N ATOM 55 CA ARG A 4 1.094 4.574 4.626 1.00 50.24 C ATOM 56 C ARG A 4 -0.290 5.157 4.896 1.00 42.14 C ATOM 57 O ARG A 4 -0.650 6.204 4.357 1.00 13.40 O ATOM 58 CB ARG A 4 0.990 3.435 3.610 1.00 62.23 C ATOM 59 CG ARG A 4 2.086 3.454 2.558 1.00 24.51 C ATOM 60 CD ARG A 4 1.642 2.766 1.278 1.00 44.21 C ATOM 61 NE ARG A 4 0.915 3.671 0.393 1.00 21.44 N ATOM 62 CZ ARG A 4 0.459 3.320 -0.804 1.00 32.34 C ATOM 63 NH1 ARG A 4 0.652 2.089 -1.256 1.00 31.32 N ATOM 64 NH2 ARG A 4 -0.194 4.202 -1.551 1.00 2.23 N ATOM 0 H ARG A 4 1.504 3.123 6.083 1.00 24.31 H new ATOM 0 HA ARG A 4 1.727 5.361 4.216 1.00 50.24 H new ATOM 0 HB2 ARG A 4 1.023 2.483 4.140 1.00 62.23 H new ATOM 0 HB3 ARG A 4 0.021 3.490 3.114 1.00 62.23 H new ATOM 0 HG2 ARG A 4 2.365 4.485 2.340 1.00 24.51 H new ATOM 0 HG3 ARG A 4 2.975 2.959 2.949 1.00 24.51 H new ATOM 0 HD2 ARG A 4 2.515 2.373 0.757 1.00 44.21 H new ATOM 0 HD3 ARG A 4 1.008 1.914 1.525 1.00 44.21 H new ATOM 0 HE ARG A 4 0.748 4.626 0.711 1.00 21.44 H new ATOM 0 HH11 ARG A 4 1.152 1.408 -0.684 1.00 31.32 H new ATOM 0 HH12 ARG A 4 0.301 1.822 -2.176 1.00 31.32 H new ATOM 0 HH21 ARG A 4 -0.346 5.150 -1.206 1.00 2.23 H new ATOM 0 HH22 ARG A 4 -0.544 3.932 -2.470 1.00 2.23 H new ATOM 75 N ARG A 5 -1.061 4.472 5.735 1.00 32.24 N ATOM 76 CA ARG A 5 -2.406 4.921 6.075 1.00 73.22 C ATOM 77 C ARG A 5 -2.386 5.806 7.318 1.00 43.41 C ATOM 78 O ARG A 5 -3.410 6.366 7.709 1.00 23.42 O ATOM 79 CB ARG A 5 -3.325 3.720 6.306 1.00 42.23 C ATOM 80 CG ARG A 5 -4.227 3.407 5.123 1.00 65.14 C ATOM 81 CD ARG A 5 -4.298 1.912 4.857 1.00 2.53 C ATOM 82 NE ARG A 5 -2.979 1.338 4.601 1.00 63.34 N ATOM 83 CZ ARG A 5 -2.379 1.373 3.417 1.00 24.10 C ATOM 84 NH1 ARG A 5 -2.976 1.951 2.385 1.00 34.43 N ATOM 85 NH2 ARG A 5 -1.178 0.830 3.264 1.00 72.21 N ATOM 0 H ARG A 5 -0.777 3.605 6.191 1.00 32.24 H new ATOM 0 HA ARG A 5 -2.788 5.507 5.239 1.00 73.22 H new ATOM 0 HB2 ARG A 5 -2.715 2.844 6.529 1.00 42.23 H new ATOM 0 HB3 ARG A 5 -3.943 3.910 7.183 1.00 42.23 H new ATOM 0 HG2 ARG A 5 -5.229 3.791 5.316 1.00 65.14 H new ATOM 0 HG3 ARG A 5 -3.855 3.918 4.235 1.00 65.14 H new ATOM 0 HD2 ARG A 5 -4.751 1.413 5.714 1.00 2.53 H new ATOM 0 HD3 ARG A 5 -4.946 1.727 4.001 1.00 2.53 H new ATOM 0 HE ARG A 5 -2.492 0.885 5.375 1.00 63.34 H new ATOM 0 HH11 ARG A 5 -3.899 2.370 2.499 1.00 34.43 H new ATOM 0 HH12 ARG A 5 -2.513 1.977 1.477 1.00 34.43 H new ATOM 0 HH21 ARG A 5 -0.715 0.385 4.056 1.00 72.21 H new ATOM 0 HH22 ARG A 5 -0.718 0.857 2.354 1.00 72.21 H new ATOM 96 N GLN A 6 -1.214 5.925 7.934 1.00 1.11 N ATOM 97 CA GLN A 6 -1.062 6.740 9.133 1.00 21.43 C ATOM 98 C GLN A 6 -1.507 8.176 8.875 1.00 24.45 C ATOM 99 O GLN A 6 -1.884 8.895 9.801 1.00 11.21 O ATOM 100 CB GLN A 6 0.393 6.722 9.606 1.00 61.32 C ATOM 101 CG GLN A 6 0.670 5.685 10.684 1.00 13.11 C ATOM 102 CD GLN A 6 1.562 6.216 11.789 1.00 12.11 C ATOM 103 OE1 GLN A 6 2.669 5.719 12.001 1.00 53.20 O ATOM 104 NE2 GLN A 6 1.084 7.230 12.500 1.00 14.41 N ATOM 0 H GLN A 6 -0.357 5.468 7.623 1.00 1.11 H new ATOM 0 HA GLN A 6 -1.696 6.317 9.912 1.00 21.43 H new ATOM 0 HB2 GLN A 6 1.042 6.528 8.752 1.00 61.32 H new ATOM 0 HB3 GLN A 6 0.655 7.709 9.987 1.00 61.32 H new ATOM 0 HG2 GLN A 6 -0.275 5.352 11.113 1.00 13.11 H new ATOM 0 HG3 GLN A 6 1.140 4.812 10.231 1.00 13.11 H new ATOM 0 HE21 GLN A 6 0.161 7.610 12.289 1.00 14.41 H new ATOM 0 HE22 GLN A 6 1.639 7.629 13.257 1.00 14.41 H new ATOM 111 N ARG A 7 -1.459 8.588 7.613 1.00 55.22 N ATOM 112 CA ARG A 7 -1.856 9.939 7.233 1.00 44.23 C ATOM 113 C ARG A 7 -3.375 10.056 7.153 1.00 60.24 C ATOM 114 O ARG A 7 -3.928 11.154 7.232 1.00 63.14 O ATOM 115 CB ARG A 7 -1.232 10.318 5.889 1.00 71.52 C ATOM 116 CG ARG A 7 0.175 10.881 6.008 1.00 52.15 C ATOM 117 CD ARG A 7 1.040 10.470 4.827 1.00 65.13 C ATOM 118 NE ARG A 7 2.413 10.177 5.231 1.00 51.32 N ATOM 119 CZ ARG A 7 3.336 11.111 5.429 1.00 64.12 C ATOM 120 NH1 ARG A 7 3.035 12.391 5.263 1.00 32.43 N ATOM 121 NH2 ARG A 7 4.564 10.765 5.796 1.00 14.33 N ATOM 0 H ARG A 7 -1.149 8.005 6.835 1.00 55.22 H new ATOM 0 HA ARG A 7 -1.496 10.626 7.999 1.00 44.23 H new ATOM 0 HB2 ARG A 7 -1.209 9.437 5.248 1.00 71.52 H new ATOM 0 HB3 ARG A 7 -1.868 11.054 5.397 1.00 71.52 H new ATOM 0 HG2 ARG A 7 0.129 11.968 6.066 1.00 52.15 H new ATOM 0 HG3 ARG A 7 0.631 10.531 6.934 1.00 52.15 H new ATOM 0 HD2 ARG A 7 0.607 9.591 4.349 1.00 65.13 H new ATOM 0 HD3 ARG A 7 1.043 11.268 4.084 1.00 65.13 H new ATOM 0 HE ARG A 7 2.677 9.201 5.369 1.00 51.32 H new ATOM 0 HH11 ARG A 7 2.092 12.661 4.982 1.00 32.43 H new ATOM 0 HH12 ARG A 7 3.746 13.106 5.416 1.00 32.43 H new ATOM 0 HH21 ARG A 7 4.799 9.781 5.926 1.00 14.33 H new ATOM 0 HH22 ARG A 7 5.272 11.483 5.948 1.00 14.33 H new ATOM 132 N ARG A 8 -4.044 8.919 6.994 1.00 44.22 N ATOM 133 CA ARG A 8 -5.499 8.895 6.901 1.00 40.11 C ATOM 134 C ARG A 8 -6.126 8.605 8.262 1.00 20.31 C ATOM 135 O ARG A 8 -7.176 9.149 8.602 1.00 14.24 O ATOM 136 CB ARG A 8 -5.948 7.843 5.886 1.00 51.31 C ATOM 137 CG ARG A 8 -6.147 8.395 4.484 1.00 54.41 C ATOM 138 CD ARG A 8 -5.348 7.608 3.457 1.00 74.41 C ATOM 139 NE ARG A 8 -4.829 8.466 2.394 1.00 43.03 N ATOM 140 CZ ARG A 8 -5.577 8.952 1.411 1.00 71.11 C ATOM 141 NH1 ARG A 8 -6.871 8.668 1.355 1.00 71.13 N ATOM 142 NH2 ARG A 8 -5.031 9.726 0.481 1.00 52.11 N ATOM 0 H ARG A 8 -3.602 8.002 6.927 1.00 44.22 H new ATOM 0 HA ARG A 8 -5.834 9.878 6.568 1.00 40.11 H new ATOM 0 HB2 ARG A 8 -5.207 7.045 5.851 1.00 51.31 H new ATOM 0 HB3 ARG A 8 -6.882 7.396 6.227 1.00 51.31 H new ATOM 0 HG2 ARG A 8 -7.205 8.362 4.226 1.00 54.41 H new ATOM 0 HG3 ARG A 8 -5.844 9.442 4.458 1.00 54.41 H new ATOM 0 HD2 ARG A 8 -4.519 7.102 3.952 1.00 74.41 H new ATOM 0 HD3 ARG A 8 -5.980 6.833 3.022 1.00 74.41 H new ATOM 0 HE ARG A 8 -3.837 8.705 2.408 1.00 43.03 H new ATOM 0 HH11 ARG A 8 -7.294 8.075 2.069 1.00 71.13 H new ATOM 0 HH12 ARG A 8 -7.443 9.043 0.598 1.00 71.13 H new ATOM 0 HH21 ARG A 8 -4.036 9.948 0.522 1.00 52.11 H new ATOM 0 HH22 ARG A 8 -5.606 10.099 -0.274 1.00 52.11 H new ATOM 153 N GLY A 9 -5.475 7.743 9.037 1.00 10.32 N ATOM 154 CA GLY A 9 -5.983 7.395 10.351 1.00 71.00 C ATOM 155 C GLY A 9 -6.190 5.902 10.516 1.00 75.31 C ATOM 156 O GLY A 9 -6.871 5.463 11.442 1.00 72.34 O ATOM 0 H GLY A 9 -4.604 7.279 8.778 1.00 10.32 H new ATOM 0 HA2 GLY A 9 -5.287 7.748 11.112 1.00 71.00 H new ATOM 0 HA3 GLY A 9 -6.928 7.911 10.520 1.00 71.00 H new ATOM 160 N GLU A 10 -5.603 5.122 9.614 1.00 53.11 N ATOM 161 CA GLU A 10 -5.731 3.670 9.663 1.00 44.22 C ATOM 162 C GLU A 10 -4.370 3.012 9.879 1.00 71.33 C ATOM 163 O GLU A 10 -4.286 1.885 10.366 1.00 11.25 O ATOM 164 CB GLU A 10 -6.363 3.146 8.372 1.00 62.44 C ATOM 165 CG GLU A 10 -7.871 3.333 8.315 1.00 24.12 C ATOM 166 CD GLU A 10 -8.433 3.113 6.923 1.00 24.32 C ATOM 167 OE1 GLU A 10 -7.682 3.299 5.944 1.00 3.43 O ATOM 168 OE2 GLU A 10 -9.623 2.754 6.816 1.00 51.45 O ATOM 0 H GLU A 10 -5.035 5.470 8.842 1.00 53.11 H new ATOM 0 HA GLU A 10 -6.377 3.416 10.503 1.00 44.22 H new ATOM 0 HB2 GLU A 10 -5.909 3.656 7.522 1.00 62.44 H new ATOM 0 HB3 GLU A 10 -6.132 2.086 8.268 1.00 62.44 H new ATOM 0 HG2 GLU A 10 -8.346 2.639 9.009 1.00 24.12 H new ATOM 0 HG3 GLU A 10 -8.122 4.340 8.649 1.00 24.12 H new ATOM 173 N GLU A 11 -3.311 3.725 9.513 1.00 5.33 N ATOM 174 CA GLU A 11 -1.954 3.210 9.664 1.00 72.51 C ATOM 175 C GLU A 11 -1.662 2.133 8.624 1.00 2.34 C ATOM 176 O GLU A 11 -0.777 2.292 7.783 1.00 14.02 O ATOM 177 CB GLU A 11 -1.755 2.643 11.071 1.00 42.02 C ATOM 178 CG GLU A 11 -0.301 2.591 11.507 1.00 2.21 C ATOM 179 CD GLU A 11 -0.076 3.219 12.868 1.00 2.24 C ATOM 180 OE1 GLU A 11 -0.634 4.308 13.120 1.00 14.20 O ATOM 181 OE2 GLU A 11 0.658 2.623 13.683 1.00 2.54 O ATOM 0 H GLU A 11 -3.365 4.660 9.110 1.00 5.33 H new ATOM 0 HA GLU A 11 -1.260 4.036 9.511 1.00 72.51 H new ATOM 0 HB2 GLU A 11 -2.317 3.250 11.781 1.00 42.02 H new ATOM 0 HB3 GLU A 11 -2.173 1.637 11.111 1.00 42.02 H new ATOM 0 HG2 GLU A 11 0.030 1.553 11.531 1.00 2.21 H new ATOM 0 HG3 GLU A 11 0.314 3.105 10.768 1.00 2.21 H new ATOM 186 N ARG A 12 -2.411 1.037 8.688 1.00 23.41 N ATOM 187 CA ARG A 12 -2.232 -0.067 7.754 1.00 34.04 C ATOM 188 C ARG A 12 -3.572 -0.518 7.180 1.00 31.43 C ATOM 189 O ARG A 12 -4.621 -0.317 7.794 1.00 14.44 O ATOM 190 CB ARG A 12 -1.541 -1.243 8.446 1.00 31.54 C ATOM 191 CG ARG A 12 -0.141 -1.521 7.923 1.00 14.23 C ATOM 192 CD ARG A 12 0.809 -1.899 9.047 1.00 64.30 C ATOM 193 NE ARG A 12 1.251 -3.288 8.949 1.00 73.13 N ATOM 194 CZ ARG A 12 2.310 -3.770 9.589 1.00 15.12 C ATOM 195 NH1 ARG A 12 3.033 -2.980 10.370 1.00 21.14 N ATOM 196 NH2 ARG A 12 2.648 -5.045 9.448 1.00 54.41 N ATOM 0 H ARG A 12 -3.148 0.890 9.378 1.00 23.41 H new ATOM 0 HA ARG A 12 -1.605 0.284 6.935 1.00 34.04 H new ATOM 0 HB2 ARG A 12 -1.487 -1.043 9.516 1.00 31.54 H new ATOM 0 HB3 ARG A 12 -2.151 -2.137 8.320 1.00 31.54 H new ATOM 0 HG2 ARG A 12 -0.179 -2.327 7.191 1.00 14.23 H new ATOM 0 HG3 ARG A 12 0.237 -0.639 7.407 1.00 14.23 H new ATOM 0 HD2 ARG A 12 1.677 -1.240 9.024 1.00 64.30 H new ATOM 0 HD3 ARG A 12 0.315 -1.743 10.006 1.00 64.30 H new ATOM 0 HE ARG A 12 0.716 -3.923 8.356 1.00 73.13 H new ATOM 0 HH11 ARG A 12 2.776 -1.999 10.481 1.00 21.14 H new ATOM 0 HH12 ARG A 12 3.846 -3.353 10.860 1.00 21.14 H new ATOM 0 HH21 ARG A 12 2.094 -5.656 8.848 1.00 54.41 H new ATOM 0 HH22 ARG A 12 3.462 -5.414 9.940 1.00 54.41 H new ATOM 207 N LYS A 13 -3.531 -1.125 5.999 1.00 22.31 N ATOM 208 CA LYS A 13 -4.741 -1.605 5.342 1.00 21.23 C ATOM 209 C LYS A 13 -5.461 -2.631 6.210 1.00 71.41 C ATOM 210 O LYS A 13 -4.836 -3.524 6.781 1.00 34.03 O ATOM 211 CB LYS A 13 -4.397 -2.221 3.983 1.00 71.25 C ATOM 212 CG LYS A 13 -3.607 -3.515 4.085 1.00 34.23 C ATOM 213 CD LYS A 13 -4.487 -4.727 3.834 1.00 34.33 C ATOM 214 CE LYS A 13 -3.703 -5.863 3.195 1.00 43.13 C ATOM 215 NZ LYS A 13 -2.632 -6.372 4.097 1.00 12.42 N ATOM 0 H LYS A 13 -2.672 -1.296 5.477 1.00 22.31 H new ATOM 0 HA LYS A 13 -5.405 -0.754 5.191 1.00 21.23 H new ATOM 0 HB2 LYS A 13 -5.320 -2.411 3.435 1.00 71.25 H new ATOM 0 HB3 LYS A 13 -3.823 -1.500 3.401 1.00 71.25 H new ATOM 0 HG2 LYS A 13 -2.790 -3.502 3.363 1.00 34.23 H new ATOM 0 HG3 LYS A 13 -3.156 -3.590 5.075 1.00 34.23 H new ATOM 0 HD2 LYS A 13 -4.918 -5.066 4.776 1.00 34.33 H new ATOM 0 HD3 LYS A 13 -5.317 -4.447 3.186 1.00 34.33 H new ATOM 0 HE2 LYS A 13 -4.383 -6.677 2.943 1.00 43.13 H new ATOM 0 HE3 LYS A 13 -3.258 -5.518 2.262 1.00 43.13 H new ATOM 0 HZ1 LYS A 13 -2.131 -7.156 3.633 1.00 12.42 H new ATOM 0 HZ2 LYS A 13 -1.960 -5.606 4.304 1.00 12.42 H new ATOM 0 HZ3 LYS A 13 -3.057 -6.709 4.984 1.00 12.42 H new ATOM 225 N ALA A 14 -6.781 -2.498 6.305 1.00 23.35 N ATOM 226 CA ALA A 14 -7.585 -3.415 7.100 1.00 55.34 C ATOM 227 C ALA A 14 -8.927 -3.690 6.430 1.00 13.54 C ATOM 228 O ALA A 14 -9.383 -2.940 5.567 1.00 50.12 O ATOM 229 CB ALA A 14 -7.798 -2.854 8.499 1.00 51.32 C ATOM 0 H ALA A 14 -7.315 -1.763 5.840 1.00 23.35 H new ATOM 0 HA ALA A 14 -7.045 -4.359 7.177 1.00 55.34 H new ATOM 0 HB1 ALA A 14 -8.401 -3.550 9.082 1.00 51.32 H new ATOM 0 HB2 ALA A 14 -6.833 -2.714 8.986 1.00 51.32 H new ATOM 0 HB3 ALA A 14 -8.313 -1.896 8.432 1.00 51.32 H new ATOM 235 N PRO A 15 -9.576 -4.794 6.833 1.00 24.02 N ATOM 236 CA PRO A 15 -10.874 -5.194 6.283 1.00 62.23 C ATOM 237 C PRO A 15 -11.999 -4.257 6.713 1.00 0.42 C ATOM 238 O PRO A 15 -12.717 -4.535 7.672 1.00 21.42 O ATOM 239 CB PRO A 15 -11.091 -6.592 6.867 1.00 25.43 C ATOM 240 CG PRO A 15 -10.286 -6.608 8.121 1.00 10.15 C ATOM 241 CD PRO A 15 -9.092 -5.734 7.857 1.00 5.54 C ATOM 0 HA PRO A 15 -10.881 -5.166 5.193 1.00 62.23 H new ATOM 0 HB2 PRO A 15 -12.146 -6.776 7.071 1.00 25.43 H new ATOM 0 HB3 PRO A 15 -10.760 -7.366 6.174 1.00 25.43 H new ATOM 0 HG2 PRO A 15 -10.867 -6.231 8.963 1.00 10.15 H new ATOM 0 HG3 PRO A 15 -9.979 -7.623 8.375 1.00 10.15 H new ATOM 0 HD2 PRO A 15 -8.768 -5.214 8.758 1.00 5.54 H new ATOM 0 HD3 PRO A 15 -8.241 -6.314 7.500 1.00 5.54 H new TER 246 PRO A 15